1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)pyrazole-4-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

C29H35F6N5O3 — CID 154620833

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)pyrazole-4-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)n1cc(C(=O)N2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c(-c2cccc(N3CCCC3)c2)n1
InChIInChI=1S/C29H35F6N5O3/c1-19(2)40-18-22(23(36-40)20-7-5-8-21(17-20)37-12-3-4-13-37)24(41)39-14-6-9-27(39)10-15-38(16-11-27)26(42)43-25(28(30,31)32)29(33,34)35/h5,7-8,17-19,25H,3-4,6,9-16H2,1-2H3
InChIKeyXATKGBLKWQGXSU-UHFFFAOYSA-N
MW615.62 g/mol
LogP6.43
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)pyrazole-4-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)pyrazole-4-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 154620833) has the molecular formula C29H35F6N5O3 and a molecular weight of 615.62 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)pyrazole-4-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)pyrazole-4-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID154620833
Molecular FormulaC29H35F6N5O3
Molecular Weight615.62 g/mol
Exact Mass615.26
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)pyrazole-4-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)n1cc(C(=O)N2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c(-c2cccc(N3CCCC3)c2)n1
InChIInChI=1S/C29H35F6N5O3/c1-19(2)40-18-22(23(36-40)20-7-5-8-21(17-20)37-12-3-4-13-37)24(41)39-14-6-9-27(39)10-15-38(16-11-27)26(42)43-25(28(30,31)32)29(33,34)35/h5,7-8,17-19,25H,3-4,6,9-16H2,1-2H3
InChIKeyXATKGBLKWQGXSU-UHFFFAOYSA-N
XLogP6.43
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.62
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)pyrazole-4-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

US11142526, Example 72
CID 137533020
US11142526, Example 221
CID 137533186
US11142526, Example 91
CID 137533222
US11142526, Example 88
CID 137533226
Tert-butyl 4-[1-phenyl-4-(pyrrolidine-1-carbonyl)-1H-pyrazol-5-YL]piperidine-1-carboxylate
CID 45106674
methyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 15947260
2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;hydrochloride
CID 15947262
2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 15947263
2-piperidin-1-ylethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 15947369
(1-methylpiperidin-4-yl) 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;hydrochloride
CID 15947372
(1-methylpiperidin-4-yl) 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 15947373
(1-acetylpiperidin-4-yl) 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 15947374

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)pyrazole-4-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)pyrazole-4-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 154620833) is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)pyrazole-4-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)pyrazole-4-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)pyrazole-4-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)n1cc(C(=O)N2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c(-c2cccc(N3CCCC3)c2)n1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)pyrazole-4-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is XATKGBLKWQGXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F6N5O3/c1-19(2)40-18-22(23(36-40)20-7-5-8-21(17-20)37-12-3-4-13-37)24(41)39-14-6-9-27(39)10-15-38(16-11-27)26(42)43-25(28(30,31)32)29(33,34)35/h5,7-8,17-19,25H,3-4,6,9-16H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)pyrazole-4-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)pyrazole-4-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 615.62 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)pyrazole-4-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 154620833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).